ethyl 2-methyl-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyloxybutanoate

C16H22O6S — CID 132531054

IUPACethyl 2-methyl-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyloxybutanoate
SMILESCCOC(=O)C(C)(OS(=O)(=O)c1c(C)cc(C)cc1C)C(C)=O
InChIInChI=1S/C16H22O6S/c1-7-21-15(18)16(6,13(5)17)22-23(19,20)14-11(3)8-10(2)9-12(14)4/h8-9H,7H2,1-6H3
InChIKeyUULGDLSJTHLGSP-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.23
Rot. Bonds6

About ethyl 2-methyl-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyloxybutanoate

ethyl 2-methyl-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyloxybutanoate (PubChem CID 132531054) has the molecular formula C16H22O6S and a molecular weight of 342.41 g/mol. Its IUPAC name is ethyl 2-methyl-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyloxybutanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyloxybutanoate
PubChem CID132531054
Molecular FormulaC16H22O6S
Molecular Weight342.41 g/mol
Exact Mass342.11
IUPAC Nameethyl 2-methyl-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyloxybutanoate
SMILESCCOC(=O)C(C)(OS(=O)(=O)c1c(C)cc(C)cc1C)C(C)=O
InChIInChI=1S/C16H22O6S/c1-7-21-15(18)16(6,13(5)17)22-23(19,20)14-11(3)8-10(2)9-12(14)4/h8-9H,7H2,1-6H3
InChIKeyUULGDLSJTHLGSP-UHFFFAOYSA-N
XLogP2.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 2-methyl-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyloxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

t-Butyl (2s)-(p-tolylsulfonyloxy)propionate
CID 13563150
Tos-PEG3-t-butyl ester
CID 77078284
Ethyl 2-methyl-3-oxo-2-(tosyloxy)butanoate
CID 129900267
Methyl 2-(tosyloxy)butanoate
CID 14292727
Methyl 2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
CID 24894387
Ethyl 2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate
CID 132531052
Ethyl 2-(2,4-dimethylphenyl)sulfonyloxy-2-methyl-3-oxobutanoate
CID 132531053
ethyl (2S)-2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
CID 162400944
ethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate
CID 162401099
Tert-butyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxobutanoate
CID 11013720
Tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
2-Oxopentyl 2,4,6-trimethylbenzenesulfonate
CID 13003238

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyloxybutanoate?
The IUPAC name of ethyl 2-methyl-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyloxybutanoate (CID 132531054) is ethyl 2-methyl-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyloxybutanoate.
What is the SMILES notation for ethyl 2-methyl-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyloxybutanoate?
The canonical SMILES for ethyl 2-methyl-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyloxybutanoate is CCOC(=O)C(C)(OS(=O)(=O)c1c(C)cc(C)cc1C)C(C)=O.
What is the InChIKey of ethyl 2-methyl-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyloxybutanoate?
The InChIKey is UULGDLSJTHLGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6S/c1-7-21-15(18)16(6,13(5)17)22-23(19,20)14-11(3)8-10(2)9-12(14)4/h8-9H,7H2,1-6H3.
What are the key properties of ethyl 2-methyl-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyloxybutanoate?
ethyl 2-methyl-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyloxybutanoate has a molecular weight of 342.41 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyloxybutanoate is sourced from PubChem (CID 132531054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).